N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 741189
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: C12(C(C1)C(=O)NCc1c3c(cnc1C)CNCC3)CCNCC2
• Canonical SMILES: O=C(C1CC21CCNCC2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H26N4O/c1-12-15(14-2-5-20-9-13(14)10-21-12)11-22-17(23)16-8-18(16)3-6-19-7-4-18/h10,16,19-20H,2-9,11H2,1H3,(H,22,23)
• InChIKey: SDKLIFTUWBZFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.490747
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.5922346
• LogD (pH = 7.4): -4.3740826
• Log P: -0.34328586
• 摩尔折射率: 90.6205 cm^3
• 极化性: 35.28063 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.77
• LOG S: -0.84
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 3